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FAQ

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More questions?

If you have a question about Chronus Quantum that is not answered here, ask on the ChronusQ Slack workspace! If you are not yet part of the workspace, you can get an invitation from this link. If this link is not working, please contact ligroup at uw dot edu.

Why isn't ChronusQ accepting my geometry input?

The most common issue with this (and all multi-line string sections) is that one or more of the data lines aren't indented from the keyword line. For example, this molecular geometry input will successfully parse in ChronusQ:

Geom:
  O 0. 0. 0.
  O 1. 1. 0.

But this will not:

Geom:
O 0. 0. 0.
O 1. 1. 0.

Why does OpenBLAS fail to detect CPU target?

OPENBLAS_TARGET needs to be explicitly set in the CMake invocation. To get things working, it will often suffice to set OPENBLAS_TARGET=GENERIC, but this will be suboptimial on many (if not all) modern CPUs. See the OpenBLAS documentation for more details on how to properly set this variable for your microarchitecture.


Why does chronusq linking fail on HDF5 for _cxx11basic_string?

There are several solutions to this problem:

  1. If it is possible to recompile HDF5 locally with -std=c++11 in the compiler flags, this will solve the issue. This problem stems from the fact that standard compilation of HDF5 with GCC < 6.1 will not enable this by default (including package manager binaries). When compiling from scratch, the following configure line will enable the necessary features of HDF5 to be compatible with ChronusQ (HDF_INSTALL_PREFIX is to be replaced with a user specified installation prefix)
CXXFLAGS='-std=c++11' ./configure --prefix=$HDF_INSTALL_PREFIX --enable-fortran --enable-cxx --enable-hl --with-default-plugindir=$HDF_INSTALL_PREFIX/lib/plugin

Once installed, ChronusQ should be configured with -DHDF5_ROOT=$HDF_INSTALL_PREFIX.

  1. If reinstalling HDF5 is not practical (i.e. cluster usage, etc), you may recompile all of ChronusQ with _GLIBCXX_USE_CXX11_ABI=0. This can be accomplished by adding -DCMAKE_CXX_FLAGS='-D_GLIBCXX_USE_CXX11_ABI=0' to your CMake invocation.